Information card for entry 7109016

Structure parameters

• Common name: work
• Formula: C30 H26 N3 Ni0.5 S
• Calculated formula: C30 H26 N3 Ni0.5 S
• Title of publication: Solid-vapour reactions as a post-synthetic modification tool for molecular crystals: the enclathration of benzene and toluene by Werner complexes
• Authors of publication: Matteo Lusi; Leonard J. Barbour
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 2634
• a: 10.62 ± 0.006 Å
• b: 23.084 ± 0.012 Å
• c: 22.693 ± 0.012 Å
• α: 90°
• β: 99.406 ± 0.008°
• γ: 90°
• Cell volume: 5488 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2223
• Weighted residual factors for all reflections included in the refinement: 0.2769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No